Microscale Thermophoresis and Molecular Modelling to Explore the Chelating Drug Transportation in the Milk to Infant

The microscale thermophoresis (MST) technique was utilized to investigate lactoferrin–drug interaction with the iron chelator, deferiprone, using label-free system. MST depends on the intrinsic fluorescence of one interacting partner. The results indicated a significant interaction between lactoferrin and deferiprone. The estimated binding constant for the lactoferrin–deferiprone interaction was 8.9 × 10⁻⁶ ± 1.6, SD, which is to be reported for the first time. Such significant binding between lactoferrin and deferiprone may indicate the potentiation of the drug secretion into a lactating mother’s milk. The technique showed a fast and simple approach to study protein–drug interaction while avoiding complicated labeling procedures. Moreover, the binding behavior of deferiprone within the binding sites of lactoferrin was investigated through molecular docking which reflected that deferiprone mediates strong hydrogen bonding with ARG121 and ASP297 in pocket 1 and forms H-bond and ionic interaction with ASN640 and ASP395, respectively, in pocket 2 of lactoferrin. Meanwhile, iron ions provide ionic interaction with deferiprone in both of the pockets. The molecular dynamic simulation further confirmed that the binding of deferiprone with lactoferrin brings conformational changes in lactoferrin that is more energetically stable. It also confirmed that deferiprone causes positive correlation motion in the interacting residues of both pockets, with strong negative correlation motion in the loop regions, and thus changes the dynamics of lactoferrin. The MM-GBSA based binding free energy calculation revealed that deferiprone exhibits ∆G TOTAL of −63,163 kcal/mol in pocket 1 and −63,073 kcal/mol in pocket 2 with complex receptor–ligand difference in pocket 1 and pocket 2 of −117.38 kcal/mol and −111.54 kcal/mol, respectively, which in turn suggests that deferiprone binds more strongly in the pocket 1. The free energy landscape of the lactoferrin–deferiprone complex also showed that this complex remains in a high energy state that confirms the strong binding of deferiprone with the lactoferrin. The current research concluded that iron-chelating drugs (deferiprone) can be transported from the mother to the infant in the milk because of the strong attachment with the lactoferrin active pockets.     

BF3·Et2O and trifluoroacetic acid/triethyl amine-mediated synthesis of functionalized piperidines

A two-step short and efficient strategy for the synthesis of substituted piperidones and piperidines in high diastereoselectivity (only trans-configuration), by employing cascade type reaction using BF₃·Et₂O or by carrying out one pot deprotection of ^tBoc group followed by intramolecular aza-Michael addition of α,β-unsaturated beta keto esters has been developed. Using a similar strategy a short access to hydroxy pipecolic acid is also described. Very simple and rapid experimental procedures involving mild conditions and only one or two chromatographic purifications are the main features of the process.     

Electrochemical behavior of aluminum and some of its alloys in chloroaluminate ionic liquids: electrolytic extraction and electrorefining

The electrochemical behaviors of pure Al, Al–6%Si, Al–3%Cu, and Al–3.7%Cu–0.9%Mg–0.8%Pb–0.6%Fe alloys were investigated in the chloroaluminate ionic liquids 1-butyl-3-methylimidazolium chloride [BMIm]Cl/AlCl₃ (40/60 mol%) and 1-ethyl-3-methylimidazolium chloride [EMIm]Cl/AlCl₃ (40/60 mol%). Electrolytic extraction of copper from Al–Cu alloys in the employed ionic liquids was explored. The alloys were anodically dissolved in the ionic liquids and then pure copper was recovered under potentiostatic conditions. Due to the large difference between the deposition potentials of Cu and Al, pure Cu can be obtained without Al contamination. Electrorefining of Al–3%Cu and Al–6%Si alloys was also investigated in [BMIm]Cl/AlCl₃ (40/60 mol%) at room temperature. High purity aluminum deposits were obtained with significantly low energy consumption of about 2 kWh/kg of Al.     

Quadratic spline interpolation on uniform meshes

The interpolation problem at uniform mesh points of a quadratic splines(x _i)=f _i,i=0, 1,...,N ands(x ₀)=f₀ is considered. It is known that s–f=O(h ³) and s–f=O(h ²), whereh is the step size, and that these orders cannot be improved. Contrary to recently published results we prove that superconvergence cannot occur for any particular point independent off other than mesh points wheres=f by assumption. Best error bounds for some compound formulae approximatingf _i andf _i ⁽³⁾ are also derived.     

Robust H∞ control for linear Markovian jump systems with unknown nonlinearities

This paper studies the problem of stochastic stability and disturbance attenuation for a class of linear continuous-time uncertain systems with Markovian jumping parameters. The uncertainties are assumed to be nonlinear and state, control and external disturbance dependent. A sufficient condition is provided to solve the above problem. An H_∞ controller is designed such that the resulting closed-loop system is stochastically stable and has a disturbance attenuation γ for all admissible uncertainties. It is shown that the control law is in terms of the solutions of a set of coupled Riccati inequalities. A numerical example is included to demonstrate the potential of the proposed technique.     

A convergent star product for linear Poisson structures

An explicit star product ⋆ _α ^Γ on the dual of a general Lie algebra equipped with the linear Poisson bracket is constructed. An equivalence operator between this star product and the Kontsevich star product in [K₁] is given and diverse properties of the star product ⋆ _α ^Γ are studied. It is also proved that the star product ⋆ _α ^Γ provides a convergent deformation quantization in the sense of Rieffel [R₁].     

Pulsed-field gradient nuclear magnetic resonance study of transport properties of fluid catalytic cracking catalysts

Pulsed-field gradient nuclear magnetic resonance (PFG NMR) has been applied to study molecular diffusion in industrial fluid catalytic cracking (FCC) catalysts and in USY zeolite for a broad range of molecular displacements and temperatures. The results of this study have been used to elucidate the relevance of molecular transport on various displacements for the rate of molecular exchange between catalyst particles and their surroundings. It turned out that this rate, which may determine the overall rate and selectivity of FCC process, is primarily related to the diffusion mode associated with displacements larger than the size of zeolite crystals located in the particles but smaller than the size of the particles. This conclusion has been confirmed by comparative studies of the catalytic performance of different FCC catalysts.